ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate

C12H11F2NO3 — CID 134641713

IUPACethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(CO)c(C(F)F)c1
InChIInChI=1S/C12H11F2NO3/c1-2-18-12(17)7-3-8(5-15)10(6-16)9(4-7)11(13)14/h3-4,11,16H,2,6H2,1H3
InChIKeyUXPYJWVFTJLXAT-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.16
Rot. Bonds4

About ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate

ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate (PubChem CID 134641713) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate
PubChem CID134641713
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Nameethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(CO)c(C(F)F)c1
InChIInChI=1S/C12H11F2NO3/c1-2-18-12(17)7-3-8(5-15)10(6-16)9(4-7)11(13)14/h3-4,11,16H,2,6H2,1H3
InChIKeyUXPYJWVFTJLXAT-UHFFFAOYSA-N
XLogP2.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
CID 134651184
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218
ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate
CID 134650214
ethyl 3-cyano-4-ethyl-5-formylbenzoate
CID 134614659
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134655251
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate (CID 134641713) is ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate is CCOC(=O)c1cc(C#N)c(CO)c(C(F)F)c1.
What is the InChIKey of ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate?
The InChIKey is UXPYJWVFTJLXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-2-18-12(17)7-3-8(5-15)10(6-16)9(4-7)11(13)14/h3-4,11,16H,2,6H2,1H3.
What are the key properties of ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate?
ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate has a molecular weight of 255.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate is sourced from PubChem (CID 134641713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).